Ligand profile

CHEMBL2147979

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₂H₂₉N₃O₅S
pchembl 7.55 ~28.2 nM
Mol. weight 447.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2147979
UniProt (similar protein)
P33316
pchembl
7.550 (~28.2 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.56 Da
LogP (Crippen) 2.42
H-bond donors 2
H-bond acceptors 6
TPSA 110.26 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.45
Formula C₂₂H₂₉N₃O₅S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 110.3
  • −1 ≤ LogP ≤ 5 2.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 447.6
  • LogP ≤ 5 2.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 110.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChI 
InChI=1S/C22H29N3O5S/c1-22(2,12-4-3-5-13-25-14-11-20(26)23-21(25)27)24-31(28,29)19-8-6-7-18(15-19)30-16-17-9-10-17/h3,5-8,11,14-15,17,24H,4,9-10,12-13,16H2,1-2H3,(H,23,26,27)/b5-3+
InChIKey 
GTLFCAZXIQTPAX-HWKANZROSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00692

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_31498.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)